[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate

C13H13F3N2O2S2 — CID 2808357

IUPAC[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESNC(=NOC(=O)c1cccc(C(F)(F)F)c1)C1CSCCS1
InChIInChI=1S/C13H13F3N2O2S2/c14-13(15,16)9-3-1-2-8(6-9)12(19)20-18-11(17)10-7-21-4-5-22-10/h1-3,6,10H,4-5,7H2,(H2,17,18)
InChIKeyNSIQXDCZUHYZSV-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.98
Rot. Bonds3

About [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate

[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 2808357) has the molecular formula C13H13F3N2O2S2 and a molecular weight of 350.39 g/mol. Its IUPAC name is [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID2808357
Molecular FormulaC13H13F3N2O2S2
Molecular Weight350.39 g/mol
Exact Mass350.04
IUPAC Name[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESNC(=NOC(=O)c1cccc(C(F)(F)F)c1)C1CSCCS1
InChIInChI=1S/C13H13F3N2O2S2/c14-13(15,16)9-3-1-2-8(6-9)12(19)20-18-11(17)10-7-21-4-5-22-10/h1-3,6,10H,4-5,7H2,(H2,17,18)
InChIKeyNSIQXDCZUHYZSV-UHFFFAOYSA-N
XLogP2.98
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 2821532
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
bromo 3-(trifluoromethyl)benzoate
CID 121344380
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(Z)-3-amino-1,3-bis[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177472811
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
piperidin-4-yl 3-(trifluoromethyl)benzoate
CID 162771690
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246

Frequently Asked Questions

What is the IUPAC name of [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate (CID 2808357) is [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is NC(=NOC(=O)c1cccc(C(F)(F)F)c1)C1CSCCS1.
What is the InChIKey of [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is NSIQXDCZUHYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S2/c14-13(15,16)9-3-1-2-8(6-9)12(19)20-18-11(17)10-7-21-4-5-22-10/h1-3,6,10H,4-5,7H2,(H2,17,18).
What are the key properties of [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 350.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2808357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).